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Entilin C
- Family: Plantae - Ebenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Heptanotriterpenoid
| Canonical Smiles | CO[C@@]12CC[C@@]3(C4[C@@]52O[C@]2([C@]([C@H](O1)C(C)(C)C=C2C)([C@H]5O[C@@](C4)(OC3c1ccoc1)C(C)C)O)O)C |
|---|---|
| InChI | InChI=1S/C28H38O8/c1-15(2)24-13-18-23(6,19(33-24)17-8-11-32-14-17)9-10-25(31-7)27(18)21(34-24)26(29)20(35-25)22(4,5)12-16(3)28(26,30)36-27/h8,11-12,14-15,18-21,29-30H,9-10,13H2,1-7H3/t18?,19?,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1 |
| InChIKey | KPRYCOXXLWJTCX-SVDZJADRSA-N |
| Formula | C28H38O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 502.6 |
| Rotatable Bonds | 3 |
| TPSA | 99.75 |
| LogP | 3.82 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 502.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Antrocaryon klaineanum | Anacardiaceae | Plantae | 289695 |
| 2 | Diospyros conocarpa | Ebenaceae | Plantae | 2708806 |
Showing of synonyms
Entilin C
3-furyl-isopropyl-methoxy-tetramethyl-[?]diol
- Fouokeng Y, Feusso HMF, et al. (2019). In vitro antimalarial, antitrypanosomal and HIV-1 integrase inhibitory activities of two Cameroonian medicinal plants: Antrocaryon klaineanum (Anacardiaceae) and Diospyros conocarpa (Ebenaceae).. South African Journal of Botany, 2019, 122, 510-517. [View]
Pubchem:
145999615
No compound-protein relationship available.
SMILES: c1occc1C2OC(O3)CC4C2CCC5OC6CC=CC(O7)C6C3C457
Level: 1
Mol. Weight: 502.6 g/mol
SMILES: C123C4C5C(O3)C=CCC5OC2CCC6C1CC(O4)OC6
Level: 0
Mol. Weight: 502.6 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 502.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.93
- Plasma Protein Binding
- 76.74
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.72
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.3
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.07
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.89
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -795.33
- Rat (Acute)
- 3.69
- Rat (Chronic Oral)
- 1.97
- Fathead Minnow
- 3.98
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 391.43
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 3.78
- Log(P)
- 4.22
- Log S
- -4.55
- Log(Vapor Pressure)
- -9.07
- Melting Point
- 191.21
- pKa Acid
- 5.78
- pKa Basic
- 3.61